940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.80000000
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2 0.20000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.019560 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.155118 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.481 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.7219725572 | -0.7248960970 | -0.1022669693 | 0.071163 | 2.000015 |
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| 2 | -0.9675273954 | -0.4495099519 | -0.0820472574 | 0.040592 | 2.000000 |
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| 3 | -0.9723930276 | -0.4685293296 | -0.0840967925 | 0.016065 | 2.000000 |
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| 4 | -0.9734032462 | -0.4795768497 | -0.0854067291 | 0.000947 | 2.000000 |
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| 5 | -0.9734079812 | -0.4802522205 | -0.0854938367 | 0.000025 | 2.000000 |
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| 6 | -0.9734079885 | -0.4802679876 | -0.0854963871 | 0.000004 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.2008001621 au
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Kinetic energy: 1.0505320480 au
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Potential energy: -3.2513322101 au
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-------------------------------------------------
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Two-electron energy: 0.5131064593 au
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Coulomb energy: 1.0788708340 au
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Exchange energy: -0.4802679876 au
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Correlation energy: -0.0854963871 au
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-------------------------------------------------
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Electronic energy: -1.6876937028 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9734079885 au
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-------------------------------------------------
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KS HOMO energy: -13.022245 eV
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KS LUMO energy: -1.100504 eV
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KS HOMO-LUMO gap: 11.921741 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.85646892 -0.30169376 0.16062247 0.26092455 0.00000000
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2 0.28627481 -0.16790947 0.03045912 -0.56120710 0.00000000
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3 0.10567027 1.56689252 0.38187931 -4.12711338 0.00000000
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4 0.00141396 -2.63610173 -0.64436369 -5.23574607 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933275
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110494
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7 0.01294294 0.00944065 0.00561712 -0.01091003 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02055184
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117462
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10 0.01799094 0.05827566 0.01317170 -0.26986504 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49635239
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02836846
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13 0.00154566 0.55897856 0.13202716 -1.60827533 0.00000000
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14 0.00025163 -0.00061315 -0.00882017 -0.00801590 0.00000000
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15 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00263728
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17 0.00025165 -0.00061316 -0.00882017 -0.00801589 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015073
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19 0.00197381 0.00234187 -0.00888294 -0.02050987 0.00000000
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20 0.00367447 -0.02364236 -0.07331508 -0.10031266 0.00000000
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21 0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00585943
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23 0.00367444 -0.02364224 -0.07331503 -0.10031276 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00033489
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25 0.00584850 -0.00687251 -0.05682026 -0.22892199 0.00000000
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26 0.85646892 0.30169376 0.16062247 -0.26092455 0.00000000
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27 0.28627481 0.16790947 0.03045912 0.56120710 0.00000000
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28 0.10567027 -1.56689252 0.38187931 4.12711338 0.00000000
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29 0.00141396 2.63610173 -0.64436369 5.23574607 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933275
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110494
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32 -0.01294294 0.00944065 -0.00561712 -0.01091003 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02055184
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117462
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35 -0.01799094 0.05827566 -0.01317170 -0.26986504 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49635239
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02836846
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38 -0.00154566 0.55897856 -0.13202716 -1.60827533 0.00000000
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39 0.00025163 0.00061315 -0.00882017 0.00801590 0.00000000
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40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00263728
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42 0.00025165 0.00061316 -0.00882017 0.00801589 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00015073
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44 0.00197381 -0.00234187 -0.00888294 0.02050987 0.00000000
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45 0.00367447 0.02364236 -0.07331508 0.10031266 0.00000000
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46 0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00585943
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48 0.00367444 0.02364224 -0.07331503 0.10031276 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033489
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50 0.00584850 0.00687251 -0.05682026 0.22892199 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51027620 0.00000000 0.00000000 -0.60818501
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2 0.00000000 -0.21942341 0.00000000 0.00000000 -0.98593526
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3 0.00000000 1.99691911 0.00000000 0.00000000 1.66701490
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4 0.00000000 -0.69200426 0.00000000 0.00000000 -0.23075450
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5 0.00110494 0.00000000 0.01276614 -0.00072832 0.00000000
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6 -0.01933275 0.00000000 0.00072832 0.01276614 0.00000000
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7 0.00000000 0.00368711 0.00000000 0.00000000 -0.00607386
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8 0.00117462 0.00000000 -0.33488708 0.01910563 0.00000000
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9 -0.02055187 0.00000000 -0.01910563 -0.33488722 0.00000000
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10 0.00000000 -0.17222372 0.00000000 0.00000000 0.06963956
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11 0.02836846 0.00000000 -2.95447414 0.16855558 0.00000000
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12 -0.49635237 0.00000000 -0.16855556 -2.95447439 0.00000000
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13 0.00000000 -1.42946549 0.00000000 0.00000000 1.98471397
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14 0.00000000 -0.03098553 0.00000000 0.00000000 -0.04594092
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00015073 0.00000000 0.00029348 -0.00001674 0.00000000
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17 0.00000000 -0.03098553 0.00000000 0.00000000 -0.04594091
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18 -0.00263729 0.00000000 0.00001674 0.00029348 0.00000000
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19 0.00000000 -0.03742879 0.00000000 0.00000000 -0.06062667
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20 0.00000000 -0.22729447 0.00000000 0.00000000 -0.53874530
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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22 -0.00033489 0.00000000 -0.34513250 0.01969015 0.00000000
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23 0.00000000 -0.22729454 0.00000000 0.00000000 -0.53874545
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24 0.00585944 0.00000000 -0.01969014 -0.34513264 0.00000000
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25 0.00000000 -0.57114976 0.00000000 0.00000000 -0.22863019
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26 0.00000000 -0.51027620 0.00000000 0.00000000 -0.60818501
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27 0.00000000 -0.21942341 0.00000000 0.00000000 -0.98593526
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28 0.00000000 1.99691911 0.00000000 0.00000000 1.66701489
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29 0.00000000 -0.69200426 0.00000000 0.00000000 -0.23075450
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30 0.00110494 0.00000000 -0.01276614 0.00072832 0.00000000
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31 -0.01933275 0.00000000 -0.00072832 -0.01276614 0.00000000
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32 0.00000000 -0.00368711 0.00000000 0.00000000 0.00607386
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33 0.00117462 0.00000000 0.33488708 -0.01910563 0.00000000
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34 -0.02055187 0.00000000 0.01910563 0.33488722 0.00000000
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35 0.00000000 0.17222372 0.00000000 0.00000000 -0.06963956
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36 0.02836846 0.00000000 2.95447414 -0.16855558 0.00000000
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37 -0.49635237 0.00000000 0.16855556 2.95447439 0.00000000
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38 0.00000000 1.42946549 0.00000000 0.00000000 -1.98471397
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39 0.00000000 -0.03098553 0.00000000 0.00000000 -0.04594092
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00015073 0.00000000 0.00029348 -0.00001674 0.00000000
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42 0.00000000 -0.03098553 0.00000000 0.00000000 -0.04594091
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43 0.00263729 0.00000000 0.00001674 0.00029348 0.00000000
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44 0.00000000 -0.03742879 0.00000000 0.00000000 -0.06062667
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45 0.00000000 -0.22729447 0.00000000 0.00000000 -0.53874530
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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47 0.00033489 0.00000000 -0.34513250 0.01969015 0.00000000
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48 0.00000000 -0.22729454 0.00000000 0.00000000 -0.53874545
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49 -0.00585944 0.00000000 -0.01969014 -0.34513264 0.00000000
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50 0.00000000 -0.57114976 0.00000000 0.00000000 -0.22863019
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11 12 13 14 15
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1 -0.44822175 -0.87303567 0.00000033 -0.00000003 0.06645695
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2 -3.13347650 -2.71603156 0.00000018 -0.00000002 -0.67538451
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3 -67.29823806 79.63326372 -0.00000177 0.00000016 -2.09511877
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4 -3.55372689 -0.77661481 0.00000023 -0.00000002 0.37154580
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00715761 0.04132998 -0.00000002 0.00000000 -0.06816520
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -1.40802945 0.62770263 0.00000006 -0.00000000 0.36722034
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -16.00173353 16.44859949 -0.00000014 0.00000001 1.77958898
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14 0.01619348 -0.08297239 -0.02859930 -0.00074957 0.06549152
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15 0.00000000 0.00000000 -0.00086552 0.03302368 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01619347 -0.08297239 0.02859944 0.00074956 0.06549150
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05035883 -0.03146042 0.00000009 -0.00000001 0.07987105
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20 0.57587901 -2.02017546 0.46909360 0.01229446 0.35645602
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21 -0.00000000 0.00000001 0.01419648 -0.54166193 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.57587907 -2.02017562 -0.46909239 -0.01229457 0.35645630
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.27960908 -1.59845836 0.00000069 -0.00000006 1.90270783
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26 0.44822175 0.87303567 0.00000033 -0.00000003 0.06645695
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27 3.13347650 2.71603156 0.00000018 -0.00000002 -0.67538451
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28 67.29823806 -79.63326372 -0.00000176 0.00000016 -2.09511877
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29 3.55372689 0.77661481 0.00000023 -0.00000002 0.37154580
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.00715761 0.04132998 0.00000002 -0.00000000 0.06816520
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -1.40802945 0.62770263 -0.00000006 0.00000000 -0.36722034
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
4 0.00000000 0.00000000 0.00000000 -0.73946245 -0.16212328
|
|
5 0.69134849 0.03218465 0.59285654 0.00000000 0.00000000
|
|
6 0.03866956 -0.59285656 0.03218465 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26047745 -0.10150752
|
|
8 -0.47286842 -0.17650240 -3.25125809 0.00000000 0.00000000
|
|
9 -0.02644920 3.25125816 -0.17650239 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97338266 0.68726117
|
|
11 0.11274105 -0.04005426 -0.73781854 0.00000000 0.00000000
|
|
12 0.00630600 0.73781856 -0.04005426 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86146690 0.37761192
|
|
14 0.00000000 0.00000000 0.00000000 0.01104704 -1.77750935
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 -0.61298259 -0.05538243 -1.02017075 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01104698 -1.77750933
|
|
18 -0.03428628 1.02017073 -0.05538243 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65075466 -1.22626226
|
|
20 0.00000000 0.00000000 0.00000000 0.26519819 -1.38769966
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 0.36924723 -0.05488458 -1.01099997 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26519822 -1.38769967
|
|
24 0.02065330 1.01100000 -0.05488457 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75830759 -0.88599660
|
|
26 0.00000000 0.00000000 0.00000000 3.99944444 -4.84577627
|
|
27 0.00000000 0.00000000 0.00000000 20.01752352 3.95463560
|
|
28 0.00000000 0.00000000 0.00000000 10.56178219 1.98390626
|
|
29 0.00000000 0.00000000 0.00000000 0.73946245 -0.16212328
|
|
30 0.69134849 -0.03218465 -0.59285654 0.00000000 0.00000000
|
|
31 0.03866956 0.59285656 -0.03218465 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26047745 0.10150752
|
|
33 -0.47286842 0.17650240 3.25125809 0.00000000 0.00000000
|
|
34 -0.02644920 -3.25125816 0.17650239 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97338266 -0.68726117
|
|
36 0.11274105 0.04005426 0.73781854 0.00000000 0.00000000
|
|
37 0.00630600 -0.73781856 0.04005426 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86146690 -0.37761192
|
|
39 0.00000000 0.00000000 0.00000000 -0.01104704 -1.77750935
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 0.61298259 -0.05538243 -1.02017075 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01104698 -1.77750933
|
|
43 0.03428628 1.02017073 -0.05538243 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65075466 -1.22626226
|
|
45 0.00000000 0.00000000 0.00000000 -0.26519819 -1.38769966
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.36924723 -0.05488458 -1.01099997 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26519822 -1.38769967
|
|
49 -0.02065330 1.01100000 -0.05488457 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75830759 -0.88599660
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62493392 -5.83160618 14.47778324
|
|
2 0.00000000 0.00000000 -18.77310558 0.16713690 9.68869816
|
|
3 0.00000000 0.00000000 -30.95244214 0.28427949 -4.28355963
|
|
4 0.00000000 0.00000000 0.36017648 -0.03488553 0.64830683
|
|
5 0.06345079 1.12440931 0.00000000 0.00000000 0.00000000
|
|
6 -1.12440930 0.06345079 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39131230 -0.17902174 3.00772704
|
|
8 -0.00704830 -0.12490269 0.00000000 0.00000000 0.00000000
|
|
9 0.12490268 -0.00704830 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.15681640 1.08332887 6.06269809
|
|
11 -0.02702080 -0.47883467 0.00000000 0.00000000 0.00000000
|
|
12 0.47883468 -0.02702080 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.93381692 0.01599711 -0.23674456
|
|
14 0.00000000 0.00000000 1.77450743 -0.45693594 0.83837052
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07274726 1.28915174 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77450738 -0.45693593 0.83837051
|
|
18 -1.28915176 0.07274726 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64084729 1.24730319 3.60394300
|
|
20 0.00000000 0.00000000 3.25251258 -0.17819687 1.00620828
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01786632 -0.31660839 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25251259 -0.17819687 1.00620828
|
|
24 0.31660840 -0.01786632 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35416318 0.11793468 1.84957642
|
|
26 0.00000000 0.00000000 -2.62493392 -5.83160618 -14.47778324
|
|
27 0.00000000 0.00000000 18.77310558 0.16713690 -9.68869816
|
|
28 0.00000000 0.00000000 30.95244214 0.28427949 4.28355963
|
|
29 0.00000000 0.00000000 -0.36017648 -0.03488553 -0.64830683
|
|
30 -0.06345079 -1.12440931 0.00000000 0.00000000 0.00000000
|
|
31 1.12440930 -0.06345079 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39131230 0.17902174 3.00772704
|
|
33 0.00704830 0.12490269 0.00000000 0.00000000 0.00000000
|
|
34 -0.12490268 0.00704830 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.15681640 -1.08332887 6.06269809
|
|
36 0.02702080 0.47883467 0.00000000 0.00000000 0.00000000
|
|
37 -0.47883468 0.02702080 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.93381692 -0.01599711 -0.23674456
|
|
39 0.00000000 0.00000000 -1.77450743 -0.45693594 -0.83837052
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07274726 1.28915174 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77450738 -0.45693593 -0.83837051
|
|
43 -1.28915176 0.07274726 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64084729 1.24730319 -3.60394300
|
|
45 0.00000000 0.00000000 -3.25251258 -0.17819687 -1.00620828
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01786632 -0.31660839 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25251259 -0.17819687 -1.00620828
|
|
49 0.31660840 -0.01786632 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35416318 0.11793468 -1.84957642
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.47855869
|
|
2 -0.04044279
|
|
3 -0.01719135
|
|
4 0.04844835
|
|
5 0.06207780
|
|
6 0.06207789
|
|
7 0.15409232
|
|
8 0.18907246
|
|
9 0.18907251
|
|
10 0.21281857
|
|
11 0.26522932
|
|
12 0.37786676
|
|
13 0.57969878
|
|
14 0.57969880
|
|
15 0.62589517
|
|
16 0.64561290
|
|
17 0.64561292
|
|
18 0.69434016
|
|
19 0.69434023
|
|
20 0.77170892
|
|
21 0.83709342
|
|
22 0.86127384
|
|
23 0.86127384
|
|
24 0.87153452
|
|
25 0.87153462
|
|
26 1.03193375
|
|
27 1.51365509
|
|
28 1.64048027
|
|
29 1.64048027
|
|
30 2.03466942
|
|
31 2.52072329
|
|
32 2.68413244
|
|
33 3.12477219
|
|
34 3.12477227
|
|
35 3.16232539
|
|
36 3.16232654
|
|
37 3.79609304
|
|
38 3.96269368
|
|
39 3.96269572
|
|
40 3.97152233
|
|
41 3.97152239
|
|
42 4.06203057
|
|
43 4.06203059
|
|
44 4.70039602
|
|
45 5.08299411
|
|
46 5.27208268
|
|
47 5.27208279
|
|
48 5.28752222
|
|
49 5.51454130
|
|
50 9.42163909
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9734079885 au
|
|
GIC Ensemble energy: -0.8744670932 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2072961729 au
|
|
Kinetic energy state 2: 0.4234755483 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7330583792 au
|
|
Potential energy state 2: -1.3244275334 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3615916940 au
|
|
Hartree energy state 2: 0.4426918703 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5788406593 au
|
|
Exchange energy state 2: -0.0859773012 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0951889430 au
|
|
Correlation energy state 2: -0.0467261636 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1239144002 au
|
|
Individual energy state 2: 0.1233221348 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2472365350 au
|
|
|
|
x energy contribution : 0.4928633581 au
|
|
c energy contribution : 0.0484627794 au
|
|
xc energy contribution : 0.5413261375 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.9390348127 eV
|
|
|
|
x energy contribution : 13.4114950918 eV
|
|
c energy contribution : 1.3187393981 eV
|
|
xc energy contribution : 14.7302344899 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 41.025 seconds
|
|
|